Title :
Quantitative measures of molecular similarity [drug design]
Author :
Arteca, Gustavo A. ; Mezey, Paul G.
Author_Institution :
Dept. of Chem., Saskatchewan Univ., Saskatoon, Sask., Canada
Abstract :
The development and application of reliable computational methods for measuring molecular similarity are discussed. The procedure provides a quantitative expression of molecular shape. The general concepts underlying shape characterization are examined and results are provided regarding the study of fuzzy surfaces, such as those occurring in more realistic molecular models
Keywords :
macromolecular configurations; medical computing; molecular biophysics; drug design; fuzzy surfaces; molecular similarity; realistic molecular models; reliable computational methods; shape characterization; Application software; Atomic measurements; Character recognition; Chemistry; Computer applications; Drugs; Geometry; Performance evaluation; Quantum computing; Shape measurement;
Conference_Titel :
Engineering in Medicine and Biology Society, 1989. Images of the Twenty-First Century., Proceedings of the Annual International Conference of the IEEE Engineering in
Conference_Location :
Seattle, WA
DOI :
10.1109/IEMBS.1989.96517
